ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Apr-2026	/Radical_Abstractions/XAT P2	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Geometry optimization Minimum	UwB97XD	DEF2SVP	-231.313865394; Eh
	20-Apr-2026	/Radical_Abstractions/XAT/IRC IRC_forward	Funes, Ignacio	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	-	DEF2SVP	-3096.78378705; Eh
	20-Apr-2026	/L11/PTM/staggered Triplet	Jutglar Lozano, Kílian	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	DEF2TZVP	-8220.7535046; Eh
	20-Apr-2026	/L16/PTM/staggered Triplet	Jutglar Lozano, Kílian	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	DEF2TZVP	-7471.1031985; Eh
	20-Apr-2026	/L13/PTM/staggered Triplet	Jutglar Lozano, Kílian	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	DEF2TZVP	-7535.2104128; Eh
	20-Apr-2026	/L4/TOT Triplet	Jutglar Lozano, Kílian	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	DEF2TZVP	-2873.3950194; Eh
	20-Apr-2026	/L6/TOT Triplet	Jutglar Lozano, Kílian	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	DEF2TZVP	-3243.2898696; Eh
	20-Apr-2026	/L16/TOT Triplet	Jutglar Lozano, Kílian	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	DEF2TZVP	-2630.0305397; Eh
	20-Apr-2026	/L14/TOT Triplet	Jutglar Lozano, Kílian	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	DEF2TZVP	-3315.5229853; Eh
	20-Apr-2026	/L13/TOT Triplet	Jutglar Lozano, Kílian	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	UPBE1PBE	DEF2TZVP	-2694.1255547; Eh

Results 393121-393130 of 397899 (Search time: 0.234 seconds).